1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 475226
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O4/c1-13-19-15(21-20-13)7-8-16(23)22-11-9-18(10-12-22,17(24)25)26-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: GQSJYJFZZLETAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5511425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0164605
• LogD (pH = 7.4): -2.4165912
• Log P: 0.7002461
• Molar Refractivity: 94.6021 cm^3
• Polarizability: 35.92404 Å^3
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.67
• Polar Surface Area: 108.41 Å^2
• Rotatable Bonds: 6